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Title: Materials Data on Ba(V3S4)4 by Materials Project

Abstract

Ba(V3S4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.38 Å. There are nine inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–S bond distances ranging from 2.30–2.55 Å. In the third V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–S bond distances ranging from 2.34–2.59 Å. In the fourth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt anglesmore » range from 43–53°. There are a spread of V–S bond distances ranging from 2.30–2.53 Å. In the fifth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.31–2.53 Å. In the sixth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.59 Å. In the seventh V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.60 Å. In the eighth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. In the ninth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.32–2.60 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the tenth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1228781
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba(V3S4)4; Ba-S-V
OSTI Identifier:
1715108
DOI:
https://doi.org/10.17188/1715108

Citation Formats

The Materials Project. Materials Data on Ba(V3S4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715108.
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The Materials Project. Materials Data on Ba(V3S4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1715108
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The Materials Project. 2020. "Materials Data on Ba(V3S4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1715108. https://www.osti.gov/servlets/purl/1715108. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1715108,
title = {Materials Data on Ba(V3S4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(V3S4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.38 Å. There are nine inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–S bond distances ranging from 2.30–2.55 Å. In the third V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–S bond distances ranging from 2.34–2.59 Å. In the fourth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.30–2.53 Å. In the fifth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.31–2.53 Å. In the sixth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.59 Å. In the seventh V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.60 Å. In the eighth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. In the ninth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.32–2.60 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the tenth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.},
doi = {10.17188/1715108},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1715108
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